Sharif Digital Repository

We have investigated the electronic structure of Sr(Ca)Ru1-xCrxO3 using the full potential linearized augmented plane wave method by different approximation such as LSDA and LSDA+U. The LSDA calculation suggest that Cr4+-Ru4+ hybridization is responsible for the high Curie temperature TC in SrRu1-xCrxO3, but it cannot completely describe its physical behavior. Our LSDA+U DOS results for SrRu1-xCrxO3 clearly establishes renormalization of the intra-atomic exchange strength at the Ru sites, arising from the Cr-Ru hybridization. The antiferromagnetic coupling of Cr3+ with Ru4+,5+ lattice increases the screening, which is consistent with the low magnetic moment of the Ru ions. The more distorted... 

Electrodeposition of gold nanowires is carried out in cyanide solution in polycarbonate templates with pore diameter of 80 nm. Electrochemical methods are utilized to characterize the gold electrodeposition and to obtain the nucleation and growth mechanism. The analysis of cyclic voltammograms shows that the electrodeposition of gold nanowires takes place under diffusion control. Current transients reveal that nucleation mechanism is instantaneous with a three-dimensional growth process. The transition-time measurements show that the gold elecrodeposition occurs as one-electron valence involved in the reaction mechanism. Charge transfer coefficient is also found to be 0.67 ± 0.01. The value... 

The influence of an externally applied bias on photocatalytic performance of crystallized TiO2/Ti nanotubular electrode formed by anodization in fluoride-based electrolyte were investigated and compared to the behavior of multiporous TiO2 electrode. The photoelectrocatalytic oxidation behavior of methanol over the nanotubular electrode has been studied by measuring photocurrent response, potentiodynamic polarization spectroscopy and using electrochemical impedance spectroscopy (EIS). It was found that the photoelectrocatalytic oxidation and the charge transfer rate constant of reaction on TiO2/Ti nanotubular electrode can significantly be increased by applying electrochemical bias. Moreover,... 

Charge-transfer (CT) complexes formed from the reactions of 4-nitropyrocatechol (4-nCat) as an electron acceptor with four amino alcohols: 2-aminoethanol, 1-amino-2-propanol, 4-aminobutanol and N-(2-hydroxyethyl)-1,3-diaminopropane (NHEDAP) as electron donors, have been studied spectrophotometrically in H2O and H2O/EtOH at 20, 25, 30, 35 and 40 °C. The calculated values of the oscillator strength and transition moment confirm the formation of CT-complexes. The thermodynamic and spectroscopic parameters were also evaluated for the formation of CT-complexes. The equilibrium constants ranged from 9.00 to 2.20 l mol-1 (M-1). These interactions are exothermic and have relatively large standard... 

Nickel and nickel-manganese alloy modified graphite electrodes (G/Ni and G/NiMn) prepared by galvanostatic deposition were examined for their redox process and electrocatalytic activities towards the oxidation of methanol in alkaline solutions. The methods of cyclic voltammetery (CV), chronoamperometry (CA) and impedance spectroscopy (EIS) were employed. In CV studies, in the presence of methanol NiMn alloy modified electrode shows a significantly higher response for methanol oxidation. The peak current of the oxidation of nickel hydroxide increase is followed by a decrease in the corresponding cathodic current in presence of methanol. The anodic peak currents show linear dependency upon the... 

The electrochemical corrosion behavior of finemet alloy at various heat treatment temperatures was investigated. Thermal behavior and structural changes were studied using differential scanning calorimetry and X-ray diffractometry, respectively. The electrochemical corrosion of amorphous and annealed samples was investigated in 0.10 M NaOH solution using electrochemical impedance spectroscopy and linear sweep voltammetery. Changes in morphology of the samples before and after corrosion were characterized using optical microscope. The results showed that structural relaxation and nanocrystallization during the heat treatment improved corrosion behavior of the alloy. The heat-treated alloy at... 

A three-dimensional (3D) graphene/Nickel oxide (ERGO/NiO) composite electrode have been fabricated directly on a Nickel foam substrate via a one-step electrochemical co-deposition in an aqueous solution containing Nickel nitrate and GO. By using this simple and one-step electrochemical deposition, it is possible to produce binder-free composite electrodes with improved electrochemical properties using a low-cost, facile and scalable technique. It is observed from FE-SEM images that graphene oxide sheets affect the electrodeposition of nickel oxide. The optimized ErGO/NiO electrode developed in this work exhibits high charge storage capacity with a specific capacitance of 1715.5 F g−1 at... 

BiVO4/Graphene/TiO2 as a novel nanocomposite photoanode was designed, synthesized and characterized for photoelectrochemical application. BiVO4/Graphene nanocomposite was initially synthesized by photocatalytic process and then, BiVO4/Graphene/TiO2 nanocomposite thin film was prepared by deposition of the BiVO4/Graphene solution onto the surface of sol-gel derived TiO2 thin film. Morphology, crystal structure, surface chemical composition and optical properties of the synthesized BiVO4/Graphene/TiO2 nanocomposite thin film were characterized and compared with the BiVO4/Graphene and pure TiO2 samples. Observations of scanning electron microscopy (SEM) images revealed that the surface of the... 

The current study presents a supercritical synthesis of magnetite-reduced graphene oxide (M-RGO) in methanol media, in which Fe3O4 nanoparticles are simultaneously formed, surface modified and decorated on the surface of the reduced graphene oxide. Simulations using density functional theory, which were performed using the M06-2x/cc-pVDZ level of theory, indicate that upon adsorption of a Fe3O4 cluster on the graphene, the overall charge on the graphene surface becomes about -0.0236e, indicating charge transfer from the Fe3O4 cluster to the graphene surface. Instrumental and chemical analyses exhibited the formation of strong bonds between Fe3O4 and graphene, through C-O-Fe and C-Fe bridges.... 

Copper sulfide deposited ZnO nanorods (ZnO NRs/CuS) have been applied as a new counter electrode material with high electrocatalytic activity towards polysulfide electrolyte, which results in the formation of a highly efficient counter electrode for QDSSCs. It was observed from the current density-voltage (J-V) characteristics that the short-circuit current density (Jsc), power conversion efficiency (PCE), and fill factor (FF) were enhanced from 7.63 mA cm-2 to 14.48 mA cm-2, 1.59% to 4.18%, and 0.29 to 0.38, respectively, when a bare CuS counter electrode was changed to a ZnO NRs/CuS counter electrode. Electrochemical impedance spectroscopy (EIS), Tafel polarization and cyclic voltammetry... 

The conventional solar cell architectures include a p-n junction of c-Si sandwiched by rear and front contacts. The conventional approach features a complex as well as expensive procedure. Here, we propose a new architecture for p-n heterojunction solar cells prepared by a simple and cost-effective procedure. In this regard, (1) a silicon wafer underwent surface treatment through electrochemical anodization. To prepare a stick junction, (2) photoactive TiO2 nanoparticles were deposited over the porous layer by electrophoretic technique. Finally, (3) indium tin oxide (ITO) was sputtered. During the fabrication steps, we examined various anodization times ranging from 6 to 12 min to study the... 

This paper reports a simple, low-cost, and effective electrochemical technique for sensing and reducing CrVI based on a Au-Pd bimetallic nanoparticle (BNP)-decorated indium tin oxide (ITO) conducting glass electrode. It was observed that the Au-Pd BNP-decorated ITO electrode could significantly boost the electrochemical reduction of CrVI when compared with either Au nanoparticle- or Pd nanoparticle-decorated ITO electrodes. These BNP-decorated electrodes exhibited a wide linear concentration range of 0.001-100 μM, a very low detection limit (signal-to-noise ratio = 3) of 0.3 nM, and a high sensitivity of 1.701 μA μM-1. From electrochemical impedance spectroscopy, it was revealed that this... 

Oriented ZnO nanorods were grown directly on fluorine doped tin oxide substrates by a single bath electrodeposition process. A pulse potential at the beginning of growth improved the density and orientation of the nanorods. Pulse potential grown ZnO nanorod films showed better harvesting of visible light and enhanced the light driven water splitting performance in comparison to nanorods grown without any pulse potential. To further improve the water splitting activity, the nanorods were decorated with gold–palladium nanoparticles by sputtering. This caused visible light absorption to increase due to a plasmonic effect and the photoelectrochemical water splitting performance to further... 

Demand for more efficient energy storage devices stimulates efforts to search and develop new materials and composites with promising properties. In this regard, composite materials, including carbonaceous materials and metal oxides have attracted a great attention due to better electrochemical performance as compared to their single material analogues. For the first time, herein, we report a new and simple procedure for preparing porous highly oriented pyrolytic graphite/nickel hydroxide composite (P-HOPG/Ni(OH)2) via a fast and simple two-step electrochemical method including potentiostatic routes. In the first step, a low anodic potential (2 V) was applied to pristine HOPG in 0.5 M H2SO4... 

Energy and environment crises motivated scientists to develop sustainable, renewable, and clean energy resources mainly based on solar hydrogen. For this purpose, one main challenge is the low cost flexible substrates for designing earth abundant efficient cocatalysts to reduce required water oxidation overpotential. Here, a systematic morphological and electrochemical study has been reported for cobalt oxide/hydroxide nanoflakes simply electrodeposited on four different commercially available substrates, titanium, copper sheet, steel mesh, and nickel foam. Remarkable dependence between the used substrate, morphology, and electrocatalytic properties of nanoflakes introduced flexible porous... 

Graphene-supported BiPO4/Ag/Ag3PO4 photocatalyst has been fabricated by simple hydrothermal and impregnation reaction. In BiPO4/Ag/Ag3PO4 based on Reduced Graphene Oxide (RGO), this network renders numerous pathways for rapid mass transport, strong adsorption and multireflection of incident light; meanwhile, the interface between BiPO4/Ag/Ag3PO4 and RGO increases the active sites and electron transfer rate. BiPO4/Ag/Ag3PO4 based on RGO noticeably exhibited high photocatalytic activity than that of BiPO4/Ag/Ag3PO4 and P25 under visible light irradiation for cationic dye (Rhodamine B), anionic dye (methyl orange) and 4-chlorophenol (4-CP) as a neutral pollutant, which are usually difficult to... 

A series of bithiazole-based dye sensitizers have been designed by employing various electron-rich moieties as π-spacer, which are based on the reported experimentally synthesized dye T-BT, to shed a light on the impact of both the nature and position of electron-rich moiety on the efficiency of dyes in DSSCs. To evaluate the efficiency of these dyes, various key parameters associated with overall conversion efficiency (η), including electronic and optical properties of free dyes are calculated, based on the computational methods. Besides, the dye/TiO2 structures have been taken into account to investigate the interfacial features of the dye sensitizers adsorbed on TiO2 semiconductor and... 

Finding the optimal flow pattern in bipolar plates of a proton exchange membrane is a crucial step for enhancing the performance of the device. This design plays a critical role in fluid mass transport through microporous layers, charge transfer through conductive media, management of the liquid water produced in microchannels, and microporous layers and heat management in fuel cells. This article investigates different types of common flow patterns in bipolar plates while considering a uniform pressure and velocity distribution as well as a uniform distribution of reactants through all the surfaces of the catalyst layer as the design criteria so that there would be a consistent electron... 

Developing low-cost, scalable and reproducible synthesis methods for water oxidation reaction (WOR) catalysts is highly desirable and also challenging in energy, environmental and industrial applications. In this context, electrochemical deposition is known as an easy and cost-effective technique in nanomaterial growth. Herein, cobalt-based nanoflakes were grown on a flexible and commercially available steel mesh substrate by electrodeposition approach with a crystalline structure as a mixture of oxide, hydroxide and oxyhydroxide phases. For the first time, the correlation between electrodeposition parameters, time and current density, and morphological characteristics of the grown... 

In this work, we study the role of nanotextured ZnFe2O4/Fe2O3composite thin films fabricated by ultrasonic spray pyrolysis (USP) on the photoelectrochemical water oxidation reactions. The ZnFe2O4/Fe2O3 composites with different molar ratios are deposited on three-dimensional nanospikes (NSP) substrate, and the results are compared with those for planar devices. It is observed that optical absorption and charge separation due to larger surface area is significantly enhanced in nanotextured photoactive ZnFe2O4/Fe2O3 films. After characterization of ZnFe2O4/Fe2O3 composite films with different molar ratios (ZF1, ZF2, and ZF3), we find that the nanotextured ZF1 composite with a molar ratio of...